1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione

C36H40N2O2S4 — CID 102173902

IUPAC1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1csc(-c2ccc(C3=C4C(=O)N(C)C(c5ccc(-c6cc(CCCCCC)cs6)s5)=C4C(=O)N3C)s2)c1
InChIInChI=1S/C36H40N2O2S4/c1-5-7-9-11-13-23-19-29(41-21-23)25-15-17-27(43-25)33-31-32(36(40)37(33)3)34(38(4)35(31)39)28-18-16-26(44-28)30-20-24(22-42-30)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3
InChIKeyZYOXUFDETLTTBQ-UHFFFAOYSA-N
MW661.00 g/mol
LogP10.58
Rot. Bonds14

About 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102173902) has the molecular formula C36H40N2O2S4 and a molecular weight of 661.00 g/mol. Its IUPAC name is 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID102173902
Molecular FormulaC36H40N2O2S4
Molecular Weight661.00 g/mol
Exact Mass660.20
IUPAC Name1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCc1csc(-c2ccc(C3=C4C(=O)N(C)C(c5ccc(-c6cc(CCCCCC)cs6)s5)=C4C(=O)N3C)s2)c1
InChIInChI=1S/C36H40N2O2S4/c1-5-7-9-11-13-23-19-29(41-21-23)25-15-17-27(43-25)33-31-32(36(40)37(33)3)34(38(4)35(31)39)28-18-16-26(44-28)30-20-24(22-42-30)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3
InChIKeyZYOXUFDETLTTBQ-UHFFFAOYSA-N
XLogP10.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.00
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450697
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
2,5-bis(2-hexyldecyl)-1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2-(4-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160620316
1-[5-(4-dodecylthiophen-2-yl)thiophen-2-yl]-4-[5-(4-dodecyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122379787
4-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]-2,5-dimethyl-1-(5-propylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 163686813
2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-[4-(3-phenylpropyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-(5-phenylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;2,5-bis(2-decyltetradecyl)-1,4-bis[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162201250
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
4-[5-[5,12-di(heptadecyl)-11-(5-methylthiophen-2-yl)-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]thiophen-2-yl]-1,2,5-trimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 163562149
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123
5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline
CID 102190158
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 102412162
2,5-dibutyl-1,4-bis[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 59629062

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 102173902) is 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCc1csc(-c2ccc(C3=C4C(=O)N(C)C(c5ccc(-c6cc(CCCCCC)cs6)s5)=C4C(=O)N3C)s2)c1.
What is the InChIKey of 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is ZYOXUFDETLTTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O2S4/c1-5-7-9-11-13-23-19-29(41-21-23)25-15-17-27(43-25)33-31-32(36(40)37(33)3)34(38(4)35(31)39)28-18-16-26(44-28)30-20-24(22-42-30)14-12-10-8-6-2/h15-22H,5-14H2,1-4H3.
What are the key properties of 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 661.00 g/mol, XLogP of 10.58, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102173902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).